The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations

descriptionPublicationkeyboard_double_arrow_right Article 01 Oct 2014 Argentina English Publisher:Elsevier BVJournal:Journal of Molecular Structure, volume 1,075, pages 551-558 (issn: 0022-2860,

Copyright policy )

Authors: Alkorta, Ibon; Claramunt, Rosa M.; Elguero, José; Ferraro, Marta Beatriz; Facelli, Julio C.; Provasi, Patricio Federico; Reviriego, Felipe;

doi: 10.1016/j.molstruc.2014.07.020

handle: 10261/102016 , 11336/16065

The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations

- Summary
- Subjects
- Metrics

Abstract

A combination of 13C and 15N CPMAS NMR spectroscopy and theoretical methods (DFT and DFT-D) was used to discuss the observation of large splittings affecting some atoms in 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide. Conventional calculations using fully optimized structures with C2symmetry reproduce solution spectra, but the large splitting observed for the signals of several pyrazolium carbon and nitrogen atoms in the solid-state can only be explained by calculations employing the experimental P21/n geometry and periodic boundary calculations.

Peer Reviewed

Country

Argentina

Related Organizations

University of Utah
United States
Instituto de Química Médica
Spain
National Scientific and Technical Research Council
Argentina
Facultad de Ciencias Agrarias y Forestales
Argentina
Northeastern University
United States

View all View all

Keywords

Dft-D Calculations, https://purl.org/becyt/ford/1.3, Cpmas, Pyrazolium Salts, https://purl.org/becyt/ford/1, Quantum Espresso, Ssnmr

Impact byBIP!

	selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	7
	popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.	Average
	influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).	Average
	impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.	Average